[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol

C12H15F2NO3S — CID 115338541

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol
SMILESNCC1(C(O)c2cccc(F)c2F)CCS(=O)(=O)C1
InChIInChI=1S/C12H15F2NO3S/c13-9-3-1-2-8(10(9)14)11(16)12(6-15)4-5-19(17,18)7-12/h1-3,11,16H,4-7,15H2
InChIKeyTVMREKWHGJCXPR-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.76
Rot. Bonds3

About [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol (PubChem CID 115338541) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol
PubChem CID115338541
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol
SMILESNCC1(C(O)c2cccc(F)c2F)CCS(=O)(=O)C1
InChIInChI=1S/C12H15F2NO3S/c13-9-3-1-2-8(10(9)14)11(16)12(6-15)4-5-19(17,18)7-12/h1-3,11,16H,4-7,15H2
InChIKeyTVMREKWHGJCXPR-UHFFFAOYSA-N
XLogP0.76
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol (CID 115338541) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol is NCC1(C(O)c2cccc(F)c2F)CCS(=O)(=O)C1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol?
The InChIKey is TVMREKWHGJCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-9-3-1-2-8(10(9)14)11(16)12(6-15)4-5-19(17,18)7-12/h1-3,11,16H,4-7,15H2.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol has a molecular weight of 291.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol is sourced from PubChem (CID 115338541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).